4,7-dimethyl-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-oxidanyl-3-(phenylmethyl)chromen-2-one

Systemtic Name: 4,7-dimethyl-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-oxidanyl-3-(phenylmethyl)chromen-2-one Openeye Name: 3-benzyl-5-hydroxy-4,7-dimethyl-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 5-hydroxy-4,7-dimethyl-6-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-3-(phenylmethyl)-1-benzopyran-2-one IUPAC Name: 3-benzyl-5-hydroxy-4,7-dimethyl-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 3-benzyl-5-hydroxy-4,7-dimethyl-6-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]coumarin Formula: C25H30NO3+ MolecularWeight: 392.5106

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=C(C3=C(C=C2C)OC(=O)C(=C3C)CC4=CC=CC=C4)O

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=C(C3=C(C=C2C)OC(=O)C(=C3C)CC4=CC=CC=C4)O

InChI

InChI=1S/C25H29NO3/c1-16-8-7-11-26(14-16)15-21-17(2)12-22-23(24(21)27)18(3)20(25(28)29-22)13-19-9-5-4-6-10-19/h4-6,9-10,12,16,27H,7-8,11,13-15H2,1-3H3/p+1/t16-/m0/s1